Problem with active space

[Elmer Valderrama]

Choose another space symmetry resolution of 3P and the 2s orbital will be
active (example, multi;wf,8,3,2). Problem is both active orbitals in A1
are considered canonical closed.
Elmer
On Fri, 15 Mar 2002, Aristotle Papakondylis wrote:

> Dear Molpro users
> I tried to do a CASSCF calculation for the Oxygen atom
> using all valence electrons. This results in a 6e/4orb
> CAS. Although the definition of the active space was:
> 
> occ,3,1,1,0
> closed,1,0,0,0  (C2v)
> 
> the program (2000.1 and 2002.1) persistently kept closed
> the 2s oxygen orbital.
> This problem disappeared when the number of the active
> orbitals of the same symmetry was increased, for example:
> 
> occ,4,1,1,0
> closed,1,0,0,0
> 
> in this case the 2s orbital was taken to be active.
> The same problem occurs for the S atom and even in the case
> of molecular calculations.
> Has anybody already encountered this kind of problem?
> Is there any solution or this is a bug?
> Thank you very much in advance for your answers.
> regards
> Aristotle
> 
> _________________________________
> Aristotle Papakondylis
> Assistant Professor
> Physical Chemistry Laboratory
> Department of Chemistry
> University of Athens
> P.O. Box 64004, 15710 Zografou
> Athens, Greece
> Phone:(+3010)7274565
> Fax:  (+3010)7274527
> _________________________________
> 
> 
>